3,3-dimethyl-2-methylidenebutanal

C7H12O — CID 10909525

IUPAC3,3-dimethyl-2-methylidenebutanal
SMILESC=C(C=O)C(C)(C)C
InChIInChI=1S/C7H12O/c1-6(5-8)7(2,3)4/h5H,1H2,2-4H3
InChIKeyDHGPQZABCDXAEA-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds1

About 3,3-dimethyl-2-methylidenebutanal

3,3-dimethyl-2-methylidenebutanal (PubChem CID 10909525) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidenebutanal.

Molecular Properties

Compound Name3,3-dimethyl-2-methylidenebutanal
PubChem CID10909525
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3,3-dimethyl-2-methylidenebutanal
SMILESC=C(C=O)C(C)(C)C
InChIInChI=1S/C7H12O/c1-6(5-8)7(2,3)4/h5H,1H2,2-4H3
InChIKeyDHGPQZABCDXAEA-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidenebutanal?
The IUPAC name of 3,3-dimethyl-2-methylidenebutanal (CID 10909525) is 3,3-dimethyl-2-methylidenebutanal.
What is the SMILES notation for 3,3-dimethyl-2-methylidenebutanal?
The canonical SMILES for 3,3-dimethyl-2-methylidenebutanal is C=C(C=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-methylidenebutanal?
The InChIKey is DHGPQZABCDXAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6(5-8)7(2,3)4/h5H,1H2,2-4H3.
What are the key properties of 3,3-dimethyl-2-methylidenebutanal?
3,3-dimethyl-2-methylidenebutanal has a molecular weight of 112.17 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylidenebutanal is sourced from PubChem (CID 10909525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).